ACD/Labs Blog

Oroidin (C₁₁H₁₀Br₂N₄O) is a highly proton-deficient bromopyrrole isolated from the sponge Agelas oroides. A CASE solution to this problem was chosen for testing the capability of DFT based NMR chemical shift prediction to distinguish the correct structure when empirical prediction methods fail to suggest the structure reliably.

A highly brominated compound, 2,3,5,7-tetrabromobenzofuro[3,2-b]pyrrole (molecular formula C₁₀H₃Br₄NO), was extracted from a marine Protobacterium, Pseudoalteromonas sp.

As part of an ongoing search for new bioactive natural products from the genus Pentas, Abdissa et al isolated three new naphthalenes  from the roots of P. bussei including 2,2′-binaphthralenyl-1,1′-dione, molecular formula C₃₂H₂₈O₆.

Honmura and co-workers isolated epoxyroussoenone and used calculated 13C and 1H chemical shifts, NOE data and ECD spectra analysis to define the most probable geometrical and stereoisomer, molecular formula C₁₅H₁₄O₇.

Coniothyrione is a natural product with a molecular formula of C₁₄H₉ClO₆. The ratio of the number of heavy atoms to hydrogen is 2.3 indicating an especially challenging structure elucidation.

Aquatolide is a humulane-derived sesquiterpenoid lactone isolated from Asteriscus aquaticus. The structure of aquatolide (molecular formula C₁₅H₁₈O₃) contained an extremely rare ladderane substructure.

In a search for novel anti-inflammatory bioactive drug leads from this plant, Su at al isolated from its roots a novel tetrahydrofuran lignan named zanthplanispine, molecular formula C₂₁H₂₂O₈.

In the study conducted by Chen et al manginoids A−G were isolated from G. mangiferae, and their structures elucidated. Manginoid A was assigned the molecular formula C₁₇H₂₂O₅ based on its HR-ESI-MS spectrum, with a sodium adduct molecular ion peak at m/z 329.1378.

In the search for novel MT receptor agonists from natural sources, Geng at al used LC-MS to study U. rhynchophylla,, resulting in the isolation of two pairs of dimeric isoechinulin-type enantiomers, (±)-uncarilin A and (±)-uncarilin B. Here we discuss the structure elucidation of uncarilin A (molecular formula C₃₈H₄₂N₆O₄).

The ethyl acetate layer of T. matsutake was fractionated and purified by repeated chromatographic methods to yield the white powder matsutakone, molecular formula C₂₈H₄₄O₄. The structure of Structure of matsutakone was elucidated from its molecular formula and 1D and 2D NMR data shown in Table 1, which were used by us for challenging ACD/Structure Elucidator.